GENERAL INFO

Title: 000005794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.62248817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6577 -1.5150 -0.3719 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0297 -134.6957 -143.2473 7.4016 3.7516 -3.7707

JOB |

Energies

Energy Value Units
SCF Done: -1116.62243609 Eh
Zero-point correction 0.457880 Eh
Thermal correction to Energy 0.485023 Eh
Thermal correction to Enthalpy 0.485967 Eh
Thermal correction to Gibbs Free Energy 0.395855 Eh
Sum of electronic and zero-point Energies -1116.164556 Eh
Sum of electronic and thermal Energies -1116.137413 Eh
Sum of electronic and thermal Enthalpies -1116.136469 Eh
Sum of electronic and thermal Free Energies -1116.226581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5324 -1.6894 0.4788 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5993 -131.7776 -145.9980 -6.1941 3.4434 0.8328

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